DFT insights into oxygen vacancy formation and CH4 activation over CeO2 surfaces modified by transition metals (Fe, Co and Ni)

2018 ◽  
Vol 20 (17) ◽  
pp. 11912-11929 ◽  
Author(s):  
Dong Tian ◽  
Kongzhai Li ◽  
Yonggang Wei ◽  
Xing Zhu ◽  
Chunhua Zeng ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Oxygen Vacancy Formation ◽  
Ni Modification

The effects of transition metal (Fe, Co and Ni) modification (adsorption, insertion and substitution) of CeO2 surfaces on oxygen vacancy formation and CH4 activation are studied on the basis of first principles calculations.

First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1−yFeyO3−δ perovskites

2011 ◽  
Vol 188 (1) ◽  
pp. 1-5 ◽  
Author(s):  
E.A. Kotomin ◽  
Yu. A. Mastrikov ◽  
M.M. Kuklja ◽  
R. Merkle ◽  
A. Roytburd ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Oxygen Vacancy Formation ◽  
And Migration

First Principles Calculations of Oxygen Vacancy Formation and Migration in Ba1−xSrxCo1−yFeyO3−δPerovskites

2011 ◽  
Vol 159 (2) ◽  
pp. B219-B226 ◽  
Author(s):  
Rotraut Merkle ◽  
Yuri A. Mastrikov ◽  
Eugene A. Kotomin ◽  
Maija M. Kuklja ◽  
Joachim Maier
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Oxygen Vacancy Formation ◽  
And Migration

scholarly journals Oxygen vacancy formation in the SrTiO3 Σ5 [001] twist grain boundary from first-principles

2018 ◽  
Vol 101 (7) ◽  
pp. 3118-3129 ◽  
Author(s):  
Maziar Behtash ◽  
Yaqin Wang ◽  
Jian Luo ◽  
Kesong Yang
Keyword(s):  
Oxygen Vacancy ◽  
Grain Boundary ◽  
First Principles ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation

First-principles study on the geometry and electronic structures of IIIA atoms doped α-Al2O3:VO

2014 ◽  
Vol 92 (10) ◽  
pp. 1135-1140 ◽  
Author(s):  
L. Ao ◽  
J.L. Nie ◽  
X. Xiang ◽  
X.T. Zu ◽  
J. Huang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Oxygen Vacancy ◽  
Electronic Property ◽  
First Principles ◽  
Electronic Structures ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Hexagonal Symmetry ◽  
Α Al2o3 ◽  
Metal Doped

We investigate the geometry and electronic structures of α-Al2O3:VO + AlX systems based on first-principles calculations where VO represents one oxygen vacancy and AlX stands for IIIA atoms (B, Ga, In, and Tl) substituting of one Al atom. It is found that all the aluminates maintain the hexagonal symmetry as the pure α-Al2O3 structure and the lattice parameters a, b, and c are expanded with the increase of the IIIA atoms radius. The electronic property analysis indicates that the band gaps are considerably reduced and the reductions are also related to the radius of doping atoms. But unlike the situation of transition metal doped α-Al2O3 the decreases of the band gap are not due to the spreading of d states, but are mainly owing to the ns states at the bottom of the conduction band.

Effects of oxygen vacancy on 3d transition-metal doped anatase TiO2: First principles calculations

2016 ◽  
Vol 647 ◽  
pp. 36-41 ◽  
Author(s):  
Ya Fei Zhao ◽  
Can Li ◽  
Song Lu ◽  
Li Jin Yan ◽  
Yin Yan Gong ◽  
...  
Keyword(s):  
Transition Metal ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculations ◽  
Metal Doped
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